4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid

C13H10BrNO4 — CID 107812493

IUPAC4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)ccc2Br)o1
InChIInChI=1S/C13H10BrNO4/c1-7-2-5-11(19-7)12(16)15-10-6-8(13(17)18)3-4-9(10)14/h2-6H,1H3,(H,15,16)(H,17,18)
InChIKeyWEZMRRTWCPEPTL-UHFFFAOYSA-N
MW324.13 g/mol
LogP3.30
Rot. Bonds3

About 4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid

4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid (PubChem CID 107812493) has the molecular formula C13H10BrNO4 and a molecular weight of 324.13 g/mol. Its IUPAC name is 4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid
PubChem CID107812493
Molecular FormulaC13H10BrNO4
Molecular Weight324.13 g/mol
Exact Mass322.98
IUPAC Name4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)ccc2Br)o1
InChIInChI=1S/C13H10BrNO4/c1-7-2-5-11(19-7)12(16)15-10-6-8(13(17)18)3-4-9(10)14/h2-6H,1H3,(H,15,16)(H,17,18)
InChIKeyWEZMRRTWCPEPTL-UHFFFAOYSA-N
XLogP3.30
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
4-bromo-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 54933050
4-bromo-3-[(2-bromo-4-methylbenzoyl)amino]benzoic acid
CID 107812622
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methylfuran-2-carboxamide
CID 107790393
3,5-dichloro-4-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 82831071
3-[(5-bromofuran-2-carbonyl)amino]-4-fluorobenzoic acid
CID 60748683
3-iodo-5-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 113352902
3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid
CID 107813574
4-bromo-3-[(4-chlorobenzoyl)amino]benzoic acid
CID 107812538
4-bromo-3-[(1,5-dimethylpyrrole-2-carbonyl)amino]benzoic acid
CID 107812550
4-bromo-3-[(3,5-dichlorobenzoyl)amino]benzoic acid
CID 107812540
4-bromo-3-(butanoylamino)benzoic acid
CID 91688246

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid (CID 107812493) is 4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid is Cc1ccc(C(=O)Nc2cc(C(=O)O)ccc2Br)o1.
What is the InChIKey of 4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid?
The InChIKey is WEZMRRTWCPEPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO4/c1-7-2-5-11(19-7)12(16)15-10-6-8(13(17)18)3-4-9(10)14/h2-6H,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid?
4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid has a molecular weight of 324.13 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 107812493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).